Small molecule adsorption on defective phosphorene

We perform Density Functional Theory calculations to determine adsorption energies of small gas molecules (H2, N2, NO, and CO) on defective, vacancy-laden, black phosphorene. Different configurations of single and double vacancies in the monolayer structure are considered, together with several possible adsorption sites onto them. The exchange–correlation interaction is treated within a van der Waals–corrected DFT framework using the Klimeš–Bowler–Michaelides (KBM) functional. This research aims to provide fundamental insights into how atomic vacancies can be engineered to tune phosphorene's surface reactivity, offering a broader understanding of its multifaceted applications.